Prediction of Radiative Efficiencies and Global Warming Potential of Hydrofluoroethers and Fluorinated Esters Using Various DFT Functionals

We have calculated radiative efficiencies (REs) and global warming potential (GWP) values of some hydrofluoroethers (HFEs) and fluorinated esters (FES) with density functional theory (DFT) methods and Pople basis sets. Meta-hybrid-GGA, hybrid-GGA, and pure DFT functionals in conjunction with 6-31g(d,p), 6-31+g(d,p), and 6-311g(d,p) Pople basis sets were employed for calculating anharmonic frequencies and subsequent REs and GWP values. Pinnock's radiative transfer model and IR intensity values were used for RE calculations.